# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_123
_database_code_depnum_ccdc_archive 'CCDC 1556424'
_audit_update_record             
;
2018-01-31 deposited with the CCDC.
2018-02-07 downloaded from the CCDC.
;
_audit_creation_date             2018-01-04
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        Ru-PMOF-1(Hf)
_chemical_formula_moiety         '0.25(C564 H288 Hf48 N48 O220 Ru12)'
_chemical_formula_sum            'C141 H72 Hf12 N12 O55 Ru3'
_chemical_formula_weight         5259.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -6.1794 4.9776 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           229
_space_group_name_H-M_alt        'I m -3 m'
_space_group_name_Hall           '-I 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -z+1/2, y+1/2'
'x+1/2, -y+1/2, -z+1/2'
'x+1/2, z+1/2, -y+1/2'
'z+1/2, y+1/2, -x+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-z+1/2, y+1/2, x+1/2'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-y+1/2, z+1/2, -x+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, y+1/2, z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'x+1/2, -y+1/2, z+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-z+1/2, x+1/2, y+1/2'
'y+1/2, -z+1/2, x+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, z+1/2, x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'

_cell_length_a                   38.4253(3)
_cell_length_b                   38.4253(3)
_cell_length_c                   38.4253(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     56735.2(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3632
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.6180
_cell_measurement_theta_min      3.6210
_shelx_estimated_absorpt_T_max   0.518
_shelx_estimated_absorpt_T_min   0.483
_exptl_absorpt_coefficient_mu    4.738
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9752
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17091
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        65.957
_diffrn_reflns_theta_max         65.957
_diffrn_reflns_theta_min         3.638
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2906
_reflns_number_total             4555
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.163
_refine_diff_density_min         -1.413
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         4555
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0890
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1264P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2288
_refine_ls_wR_factor_ref         0.2399
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H11 of C11, H10 of C10, H7 of C7, H8 of C8
 At 1.5 times of:
  H1 of C1, H5 of C5
2. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O2(0.125) C1(0.5) H1(0.5) C3(0.5) C2(0.5) C6(0.5) C11(0.5)
 H11(0.5) C10(0.5) H10(0.5) C9(0.25) C8(0.5) H8(0.5) C7(0.5) H7(0.5) C4(0.5)
 C5(0.5) H5(0.5) O5(0.5) C13(0.125)
4.a Riding coordinates:
 C1(H1), C11(H11,C10), C11(H10,C9,C8), C11(H8,C7), C11(H7), C5(H5)
4.b Fitted hexagon refined as free rotating group:
 C6(C11,O4,O3,O1,C12)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.27117(2) 0.20710(2) 0.20710(2) 0.1355(6) Uani 1 2 d S T P . .
Ru1 Ru 0.5000 0.0000 0.2500 0.1455(16) Uani 1 8 d S T P . .
O2 O 0.5000 0.0000 0.3166(12) 0.152(19) Uani 0.5 4 d S TU P . .
N1 N 0.5000 0.0552(2) 0.2491(4) 0.100(4) Uani 1 2 d S T P . .
C1 C 0.4827(6) 0.1110(5) 0.2582(5) 0.083(7) Uani 0.5 1 d . . P . .
H1 H 0.4649 0.1270 0.2652 0.125 Uiso 0.5 1 d R . P . .
C3 C 0.4387(10) 0.0658(10) 0.2567(15) 0.072(11) Uani 0.5 1 d . . P . .
C2 C 0.4711(5) 0.0752(5) 0.2617(5) 0.074(5) Uani 0.5 1 d . U P . .
C6 C 0.4090(4) 0.0909(4) 0.2400(3) 0.066(5) Uani 0.5 1 d . . P . .
C11 C 0.3897(5) 0.0986(4) 0.2104(3) 0.118(11) Uani 0.5 1 d G . P . .
H11 H 0.3948 0.0871 0.1888 0.142 Uiso 0.5 1 d R . P . .
C10 C 0.3629(5) 0.1228(5) 0.2121(4) 0.115(10) Uani 0.5 1 d R . P . .
H10 H 0.3496 0.1281 0.1917 0.138 Uiso 0.5 1 d R . P . .
C9 C 0.3555(5) 0.1394(5) 0.2434(5) 0.045(6) Uani 0.25 1 d R U P . .
C8 C 0.3748(4) 0.1317(4) 0.2730(4) 0.085(6) Uani 0.5 1 d R . P . .
H8 H 0.3697 0.1432 0.2946 0.101 Uiso 0.5 1 d R . P . .
C7 C 0.4016(4) 0.1075(4) 0.2713(2) 0.099(8) Uani 0.5 1 d R . P . .
H7 H 0.4150 0.1022 0.2917 0.119 Uiso 0.5 1 d R . P . .
O4 O 0.2155(2) 0.2155(2) 0.2155(2) 0.072(3) Uani 1 6 d GS TU P . .
O3 O 0.2561(2) 0.1910(3) 0.2561(2) 0.123(4) Uani 1 2 d GS TU P . .
O1 O 0.3142(2) 0.1726(2) 0.2217(2) 0.116(2) Uani 1 1 d G U . . .
C12 C 0.3303(3) 0.1697(3) 0.2500 0.100(5) Uani 1 2 d GS T P . .
C4 C 0.4282(4) 0.0295(4) 0.2577(5) 0.063(4) Uani 0.5 1 d . U P . .
C5 C 0.3914(5) 0.0152(5) 0.2605(6) 0.068(5) Uani 0.5 1 d . . P . .
H5 H 0.3826 0.0228 0.2826 0.102 Uiso 0.5 1 d R . P . .
O5 O 0.2508(4) 0.1545(4) 0.1975(4) 0.117(5) Uani 0.5 1 d . U P . .
C13 C 0.5000 0.0000 0.3014(10) 0.096(16) Uani 0.5 4 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hf1 Hf1 3.502(2) 83 ?
Hf1 Hf1 3.502(2) 84 ?
Hf1 Hf1 3.4817(9) 11 ?
Hf1 Hf1 3.4817(9) 12 ?
Hf1 O4 2.188(6) . ?
Hf1 O3 2.473(15) 84 ?
Hf1 O3 2.065(6) 11 ?
Hf1 O3 2.065(6) . ?
Hf1 O1 2.193(7) . ?
Hf1 O1 2.193(7) 70 ?
Hf1 O5 2.200(17) . ?
Hf1 O5 2.199(17) 70 ?
Ru1 N1 2.121(9) 3_655 ?
Ru1 N1 2.121(9) 76_545 ?
Ru1 N1 2.121(9) . ?
Ru1 N1 2.121(9) 74 ?
Ru1 C13 1.98(4) . ?
Ru1 C13 1.98(4) 74 ?
O2 C13 0.58(5) . ?
N1 C2 1.43(2) . ?
N1 C2 1.43(2) 54_655 ?
N1 C4 1.329(17) 44 ?
N1 C4 1.329(17) 74 ?
C1 C1 1.33(5) 54_655 ?
C1 H1 0.9596 . ?
C1 C2 1.45(3) . ?
C1 C4 1.69(3) 44 ?
C1 C5 1.44(2) 74 ?
C1 C5 0.73(2) 44 ?
C3 C3 0.57(7) 44 ?
C3 C2 1.31(4) . ?
C3 C2 1.67(3) 44 ?
C3 C6 1.63(2) . ?
C3 C6 1.499(17) 44 ?
C3 C4 1.45(5) . ?
C3 C4 1.36(6) 44 ?
C2 C3 1.67(3) 44 ?
C2 C4 0.76(2) 44 ?
C2 C5 1.63(3) 44 ?
C6 C3 1.499(17) 44 ?
C6 C6 0.77(2) 44 ?
C6 C11 1.3900 . ?
C6 C7 0.819(11) 44 ?
C6 C7 1.3900 . ?
C11 H11 0.9605 . ?
C11 C10 1.3900 . ?
C11 C8 1.460(11) 44 ?
C11 C7 0.714(18) 44 ?
C10 H10 0.9590 . ?
C10 C9 1.91(3) 44 ?
C10 C9 1.3900 . ?
C10 C8 0.62(2) 44 ?
C10 C7 1.609(7) 44 ?
C9 C10 1.91(2) 44 ?
C9 C9 0.58(3) 44 ?
C9 C8 0.966(17) 44 ?
C9 C8 1.3900 . ?
C9 C12 1.538(16) . ?
C8 C11 1.460(8) 44 ?
C8 C10 0.62(2) 44 ?
C8 C9 0.97(2) 44 ?
C8 C8 1.80(2) 44 ?
C8 H8 0.9605 . ?
C8 C7 1.3900 . ?
C7 C6 0.819(17) 44 ?
C7 C11 0.714(18) 44 ?
C7 C10 1.609(10) 44 ?
C7 C7 1.706(17) 44 ?
C7 H7 0.9600 . ?
O4 Hf1 2.188(6) 12 ?
O4 Hf1 2.188(6) 11 ?
O3 Hf1 2.065(6) 12 ?
O3 Hf1 2.473(15) 83 ?
O1 C12 1.253(9) . ?
C12 C9 1.538(16) 44 ?
C12 O1 1.253(9) 44 ?
C4 N1 1.329(17) 76_545 ?
C4 C1 1.69(3) 44 ?
C4 C3 1.36(6) 44 ?
C4 C2 0.76(2) 44 ?
C4 C5 1.52(3) . ?
C5 C1 1.44(2) 76_545 ?
C5 C1 0.73(2) 44 ?
C5 C2 1.63(3) 44 ?
C5 C5 1.17(4) 57 ?
C5 H5 0.9601 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Hf1 Hf1 Hf1 59.62(4) 84 83 ?
Hf1 Hf1 Hf1 60.19(2) 12 83 ?
Hf1 Hf1 Hf1 90.0 11 83 ?
Hf1 Hf1 Hf1 90.0 12 84 ?
Hf1 Hf1 Hf1 60.19(2) 11 84 ?
Hf1 Hf1 Hf1 60.0 11 12 ?
O4 Hf1 Hf1 37.3(2) . 11 ?
O4 Hf1 Hf1 93.4(3) . 83 ?
O4 Hf1 Hf1 37.3(2) . 12 ?
O4 Hf1 Hf1 93.4(3) . 84 ?
O4 Hf1 O3 114.0(4) . 84 ?
O4 Hf1 O1 142.1(2) . 70 ?
O4 Hf1 O1 142.1(2) . . ?
O4 Hf1 O5 79.1(4) . 70 ?
O4 Hf1 O5 79.1(4) . . ?
O3 Hf1 Hf1 44.0(4) 11 84 ?
O3 Hf1 Hf1 97.6(4) . 84 ?
O3 Hf1 Hf1 97.6(4) 11 83 ?
O3 Hf1 Hf1 90.7(2) 84 12 ?
O3 Hf1 Hf1 35.42(14) 84 84 ?
O3 Hf1 Hf1 90.8(3) 11 12 ?
O3 Hf1 Hf1 32.5(3) . 12 ?
O3 Hf1 Hf1 90.7(2) 84 11 ?
O3 Hf1 Hf1 44.0(4) . 83 ?
O3 Hf1 Hf1 90.8(3) . 11 ?
O3 Hf1 Hf1 35.42(14) 84 83 ?
O3 Hf1 Hf1 32.5(3) 11 11 ?
O3 Hf1 O4 68.6(3) . . ?
O3 Hf1 O4 68.6(3) 11 . ?
O3 Hf1 O3 118.0(6) . 11 ?
O3 Hf1 O3 79.4(4) 11 84 ?
O3 Hf1 O3 79.4(4) . 84 ?
O3 Hf1 O1 78.3(3) . . ?
O3 Hf1 O1 147.1(4) 11 . ?
O3 Hf1 O1 147.1(4) . 70 ?
O3 Hf1 O1 78.3(3) 11 70 ?
O3 Hf1 O5 77.1(5) 11 70 ?
O3 Hf1 O5 133.5(6) 11 . ?
O3 Hf1 O5 77.1(5) . . ?
O3 Hf1 O5 133.5(6) . 70 ?
O1 Hf1 Hf1 163.9(2) . 11 ?
O1 Hf1 Hf1 110.63(18) 70 11 ?
O1 Hf1 Hf1 109.1(3) 70 83 ?
O1 Hf1 Hf1 163.9(2) 70 12 ?
O1 Hf1 Hf1 73.9(2) . 83 ?
O1 Hf1 Hf1 73.9(2) 70 84 ?
O1 Hf1 Hf1 110.63(18) . 12 ?
O1 Hf1 Hf1 109.1(3) . 84 ?
O1 Hf1 O3 75.8(3) 70 84 ?
O1 Hf1 O3 75.8(3) . 84 ?
O1 Hf1 O1 74.9(4) . 70 ?
O1 Hf1 O5 75.9(4) 70 70 ?
O1 Hf1 O5 113.8(4) 70 . ?
O1 Hf1 O5 75.9(4) . . ?
O1 Hf1 O5 113.8(4) . 70 ?
O5 Hf1 Hf1 117.5(4) 70 84 ?
O5 Hf1 Hf1 82.3(3) 70 11 ?
O5 Hf1 Hf1 172.0(3) . 84 ?
O5 Hf1 Hf1 82.3(3) . 12 ?
O5 Hf1 Hf1 172.0(3) 70 83 ?
O5 Hf1 Hf1 117.5(4) . 83 ?
O5 Hf1 Hf1 113.5(3) . 11 ?
O5 Hf1 Hf1 113.5(3) 70 12 ?
O5 Hf1 O3 146.2(4) 70 84 ?
O5 Hf1 O3 146.2(4) . 84 ?
O5 Hf1 O5 64.3(8) 70 . ?
N1 Ru1 N1 90.014(12) 3_655 76_545 ?
N1 Ru1 N1 178.2(7) 74 76_545 ?
N1 Ru1 N1 90.014(12) . 76_545 ?
N1 Ru1 N1 178.2(7) . 3_655 ?
N1 Ru1 N1 90.014(12) 74 3_655 ?
N1 Ru1 N1 90.014(12) . 74 ?
C13 Ru1 N1 89.1(4) 74 3_655 ?
C13 Ru1 N1 90.9(4) . . ?
C13 Ru1 N1 90.9(4) . 3_655 ?
C13 Ru1 N1 90.9(4) 74 74 ?
C13 Ru1 N1 89.1(4) . 76_545 ?
C13 Ru1 N1 90.9(4) 74 76_545 ?
C13 Ru1 N1 89.1(4) 74 . ?
C13 Ru1 N1 89.1(4) . 74 ?
C13 Ru1 C13 180.0 . 74 ?
C2 N1 Ru1 122.0(9) 54_655 . ?
C2 N1 Ru1 122.0(9) . . ?
C2 N1 C2 101.4(18) . 54_655 ?
C4 N1 Ru1 119.0(8) 44 . ?
C4 N1 Ru1 119.0(8) 74 . ?
C4 N1 C2 31.6(9) 74 54_655 ?
C4 N1 C2 118.0(11) 44 54_655 ?
C4 N1 C2 118.0(11) 74 . ?
C4 N1 C2 31.6(9) 44 . ?
C4 N1 C4 117.2(17) 74 44 ?
C1 C1 H1 135.6 54_655 . ?
C1 C1 C2 107.8(12) 54_655 . ?
C1 C1 C4 106.1(9) 54_655 44 ?
C1 C1 C5 30.1(10) 54_655 74 ?
C2 C1 H1 111.4 . . ?
C2 C1 C4 26.6(9) . 44 ?
C4 C1 H1 118.3 44 . ?
C5 C1 C1 84(3) 44 54_655 ?
C5 C1 H1 142.8 74 . ?
C5 C1 H1 115.6 44 . ?
C5 C1 C2 104.6(17) 74 . ?
C5 C1 C2 90(3) 44 . ?
C5 C1 C4 90.2(13) 74 44 ?
C5 C1 C4 64(3) 44 44 ?
C5 C1 C5 54(3) 44 74 ?
C3 C3 C2 120(10) 44 . ?
C3 C3 C2 43(10) 44 44 ?
C3 C3 C6 67(3) 44 . ?
C3 C3 C6 92.5(11) 44 44 ?
C3 C3 C4 87(10) 44 44 ?
C3 C3 C4 70(10) 44 . ?
C2 C3 C2 127(2) . 44 ?
C2 C3 C6 122(2) . 44 ?
C2 C3 C6 124(4) . . ?
C2 C3 C4 121.7(14) . . ?
C2 C3 C4 32.9(16) . 44 ?
C6 C3 C2 96.5(14) . 44 ?
C6 C3 C2 110(2) 44 44 ?
C6 C3 C6 28.2(8) 44 . ?
C4 C3 C2 27.0(9) . 44 ?
C4 C3 C2 105(2) 44 44 ?
C4 C3 C6 112(5) 44 . ?
C4 C3 C6 114(4) . 44 ?
C4 C3 C6 127(4) 44 44 ?
C4 C3 C6 113(2) . . ?
C4 C3 C4 115.2(19) 44 . ?
N1 C2 C1 103.9(15) . . ?
N1 C2 C3 110.0(16) . 44 ?
N1 C2 C5 89.8(13) . 44 ?
C1 C2 C3 122(2) . 44 ?
C1 C2 C5 26.6(8) . 44 ?
C3 C2 N1 122.5(18) . . ?
C3 C2 C1 123(2) . . ?
C3 C2 C3 17(5) . 44 ?
C3 C2 C5 116(3) . 44 ?
C4 C2 N1 67(2) 44 . ?
C4 C2 C1 95(3) 44 . ?
C4 C2 C3 60(3) 44 44 ?
C4 C2 C3 77(3) 44 . ?
C4 C2 C5 68(2) 44 44 ?
C5 C2 C3 108(3) 44 44 ?
C3 C6 C3 20(3) 44 . ?
C6 C6 C3 67(2) 44 . ?
C6 C6 C3 85(2) 44 44 ?
C6 C6 C11 145.0(13) 44 . ?
C6 C6 C7 30.0(11) 44 . ?
C6 C6 C7 122(2) 44 44 ?
C11 C6 C3 125.3(18) . 44 ?
C11 C6 C3 145.5(16) . . ?
C11 C6 C7 120.0 . . ?
C7 C6 C3 114(2) . 44 ?
C7 C6 C3 144(2) 44 44 ?
C7 C6 C3 94.3(18) . . ?
C7 C6 C3 164(3) 44 . ?
C7 C6 C11 23.2(13) 44 . ?
C7 C6 C7 97.7(10) 44 . ?
C6 C11 H11 120.0 . . ?
C6 C11 C10 120.0 . . ?
C6 C11 C8 95.2(9) . 44 ?
C10 C11 H11 120.0 . . ?
C10 C11 C8 24.9(8) . 44 ?
C8 C11 H11 144.7 44 . ?
C7 C11 C6 26.8(9) 44 . ?
C7 C11 H11 144.9 44 . ?
C7 C11 C10 94.2(3) 44 . ?
C7 C11 C8 70.1(10) 44 44 ?
C11 C10 H10 119.9 . . ?
C11 C10 C9 111.7(3) . 44 ?
C11 C10 C9 120.0 . . ?
C11 C10 C7 26.3(6) . 44 ?
C9 C10 H10 120.1 . . ?
C9 C10 H10 128.1 44 . ?
C9 C10 C9 9.4(8) . 44 ?
C9 C10 C7 93.9(6) . 44 ?
C8 C10 C11 83.9(4) 44 . ?
C8 C10 H10 155.4 44 . ?
C8 C10 C9 36.6(9) 44 . ?
C8 C10 C9 27.8(7) 44 44 ?
C8 C10 C7 58.6(6) 44 44 ?
C7 C10 H10 145.8 44 . ?
C7 C10 C9 86.0(8) 44 44 ?
C10 C9 C10 131.7(3) . 44 ?
C10 C9 C12 128.3(10) . . ?
C9 C9 C10 148(2) 44 . ?
C9 C9 C10 23(2) 44 44 ?
C9 C9 C8 34.3(17) 44 . ?
C9 C9 C8 126(2) 44 44 ?
C9 C9 C12 79.1(10) 44 . ?
C8 C9 C10 120.0 . . ?
C8 C9 C10 12.0(3) . 44 ?
C8 C9 C10 22.4(11) 44 . ?
C8 C9 C10 109.5(9) 44 44 ?
C8 C9 C8 97.9(11) 44 . ?
C8 C9 C12 111.3(10) . . ?
C8 C9 C12 149(2) 44 . ?
C12 C9 C10 99.3(12) . 44 ?
C11 C8 C8 116.7(6) 44 44 ?
C11 C8 H8 91.3 44 . ?
C10 C8 C11 71.2(9) 44 44 ?
C10 C8 C9 140.2(5) 44 . ?
C10 C8 C9 121.0(16) 44 44 ?
C10 C8 C8 168(4) 44 44 ?
C10 C8 H8 21.9 44 . ?
C10 C8 C7 99.2(4) 44 . ?
C9 C8 C11 165(2) 44 44 ?
C9 C8 C11 148.5(6) . 44 ?
C9 C8 C9 19.8(17) 44 . ?
C9 C8 C8 49.9(15) 44 44 ?
C9 C8 C8 32.15(15) . 44 ?
C9 C8 H8 120.0 . . ?
C9 C8 H8 102.2 44 . ?
C9 C8 C7 120.0 . . ?
C9 C8 C7 136.8(17) 44 . ?
C8 C8 H8 152.0 44 . ?
C7 C8 C11 28.9(6) . 44 ?
C7 C8 C8 87.92(7) . 44 ?
C7 C8 H8 120.0 . . ?
C6 C7 C6 28.1(15) 44 . ?
C6 C7 C10 142.0(8) . 44 ?
C6 C7 C10 164(2) 44 44 ?
C6 C7 C8 143.6(15) 44 . ?
C6 C7 C7 28.41(19) . 44 ?
C6 C7 C7 53.8(11) 44 44 ?
C6 C7 H7 94.5 44 . ?
C6 C7 H7 120.0 . . ?
C11 C7 C6 157.9(8) 44 . ?
C11 C7 C6 130(2) 44 44 ?
C11 C7 C10 59.5(8) 44 44 ?
C11 C7 C8 81.0(2) 44 . ?
C11 C7 C7 167(3) 44 44 ?
C11 C7 H7 39.6 44 . ?
C10 C7 C7 114.0(8) 44 44 ?
C10 C7 H7 97.9 44 . ?
C8 C7 C6 120.0 . . ?
C8 C7 C10 22.3(8) . 44 ?
C8 C7 C7 91.76(7) . 44 ?
C8 C7 H7 120.0 . . ?
C7 C7 H7 148.1 44 . ?
Hf1 O4 Hf1 105.4(4) . 12 ?
Hf1 O4 Hf1 105.4(4) . 11 ?
Hf1 O4 Hf1 105.4(4) 12 11 ?
Hf1 O3 Hf1 114.9(5) . 12 ?
Hf1 O3 Hf1 100.6(5) . 83 ?
Hf1 O3 Hf1 100.6(5) 12 83 ?
C12 O1 Hf1 130.2(8) . . ?
C9 C12 C9 21.8(12) 44 . ?
O1 C12 C9 124.9(10) . 44 ?
O1 C12 C9 103.5(9) 44 44 ?
O1 C12 C9 103.5(9) . . ?
O1 C12 C9 124.9(10) 44 . ?
O1 C12 O1 131.6(14) 44 . ?
N1 C4 C1 96.8(14) 76_545 44 ?
N1 C4 C3 127(2) 76_545 44 ?
N1 C4 C3 133(2) 76_545 . ?
N1 C4 C5 98.8(13) 76_545 . ?
C3 C4 C1 120.3(14) . 44 ?
C3 C4 C1 104.7(14) 44 44 ?
C3 C4 C3 23(3) 44 . ?
C3 C4 C5 120.8(16) 44 . ?
C3 C4 C5 127.5(18) . . ?
C2 C4 N1 82(2) 44 76_545 ?
C2 C4 C1 59(2) 44 44 ?
C2 C4 C3 70(3) 44 44 ?
C2 C4 C3 93(3) 44 . ?
C2 C4 C5 84(2) 44 . ?
C5 C4 C1 25.5(9) . 44 ?
C1 C5 C1 66(3) 44 76_545 ?
C1 C5 C2 93.9(18) 76_545 44 ?
C1 C5 C2 63(3) 44 44 ?
C1 C5 C4 90(3) 44 . ?
C1 C5 C4 109.7(19) 76_545 . ?
C1 C5 C5 96(3) 44 57 ?
C1 C5 H5 133.0 76_545 . ?
C1 C5 H5 142.7 44 . ?
C2 C5 H5 130.0 44 . ?
C4 C5 C2 27.6(8) . 44 ?
C4 C5 H5 106.2 . . ?
C5 C5 C1 30.1(10) 57 76_545 ?
C5 C5 C2 108.8(9) 57 44 ?
C5 C5 C4 111.2(9) 57 . ?
C5 C5 H5 107.7 57 . ?
O2 C13 Ru1 180.0 . . ?

_shelx_SHELXL_version_number     2014/7
_platon_squeeze_details          
;
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 -0.008 -0.005 43703 14447 ' '

